N-tert-butyl-7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 321165
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H28FN3O2/c1-19(2,3)22-18(26)24-12-10-20(14-24)9-4-11-23(17(20)25)13-15-5-7-16(21)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,22,26)
• InChIKey: ADSMOHUYJHXSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-tert-butyl-7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(tert-butyl)-7-(4-fluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0788355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1802375
• LogD (pH = 7.4): 2.180238
• Log P: 2.180238
• 摩尔折射率: 99.0802 cm^3
• 极化性: 37.88194 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3